
 CHEMBL272050

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.8121    1.3541   -0.3282 C   0  0  0  0  0
   -0.6710    1.3724    0.1080 C   0  0  0  0  0
   -1.4375    0.2198   -0.4090 N   0  0  0  0  0
   -0.7204   -1.0465   -0.1403 C   0  0  0  0  0
    0.7775   -1.0162   -0.5351 C   0  0  0  0  0
    1.5397    0.1213    0.0327 N   0  0  0  0  0
    1.7263   -0.0564    1.4844 C   0  0  0  0  0
    2.6323    0.9976    2.1406 C   0  0  0  0  0
    2.7214    0.8247    3.6640 C   0  0  0  0  0
    3.3996   -0.4522    4.0914 C   0  0  0  0  0
    4.7973   -0.5276    4.1422 C   0  0  0  0  0
    5.4277   -1.7205    4.4979 C   0  0  0  0  0
    4.6681   -2.8498    4.7981 C   0  0  0  0  0
    3.2772   -2.7852    4.7529 C   0  0  0  0  0
    2.6448   -1.5906    4.4072 C   0  0  0  0  0
   -2.7894    0.1539    0.1696 C   0  0  0  0  0
   -3.6572    1.3512   -0.1595 C   0  0  0  0  0
   -3.9714    1.6609   -1.4920 C   0  0  0  0  0
   -4.7839    2.7665   -1.7782 C   0  0  0  0  0
   -5.2881    3.5694   -0.7465 C   0  0  0  0  0
   -4.9750    3.2629    0.5772 C   0  0  0  0  0
   -4.1666    2.1617    0.8682 C   0  0  0  0  0
   -5.1147    3.0862   -3.1727 N   0  0  0  0  0
   -5.8681    4.0499   -3.3783 O   0  0  0  0  0
   -4.6277    2.3748   -4.0614 O   0  0  0  0  0
    0.8561    1.4657   -1.4208 H   0  0  0  0  0
    1.3230    2.2411    0.0593 H   0  0  0  0  0
   -1.1071    2.3033   -0.2729 H   0  0  0  0  0
   -0.7272    1.4165    1.2029 H   0  0  0  0  0
   -0.7995   -1.3111    0.9223 H   0  0  0  0  0
   -1.2028   -1.8547   -0.7037 H   0  0  0  0  0
    1.2496   -1.9657   -0.2523 H   0  0  0  0  0
    0.8527   -0.9682   -1.6296 H   0  0  0  0  0
    2.1959   -1.0358    1.6350 H   0  0  0  0  0
    0.7687   -0.0839    2.0161 H   0  0  0  0  0
    2.2385    2.0032    1.9594 H   0  0  0  0  0
    3.6325    0.9576    1.6923 H   0  0  0  0  0
    1.7178    0.8780    4.1054 H   0  0  0  0  0
    3.2729    1.6739    4.0883 H   0  0  0  0  0
    5.4032    0.3426    3.8999 H   0  0  0  0  0
    6.5128   -1.7701    4.5338 H   0  0  0  0  0
    5.1610   -3.7808    5.0647 H   0  0  0  0  0
    2.6848   -3.6670    4.9815 H   0  0  0  0  0
    1.5585   -1.5582    4.3704 H   0  0  0  0  0
   -2.7333    0.0241    1.2589 H   0  0  0  0  0
   -3.3128   -0.7308   -0.2173 H   0  0  0  0  0
   -3.5691    1.0377   -2.2899 H   0  0  0  0  0
   -5.9204    4.4298   -0.9558 H   0  0  0  0  0
   -5.3611    3.8811    1.3847 H   0  0  0  0  0
   -3.9335    1.9400    1.9081 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
M  CHG  2  23   1  25  -1
M  END

>  <Chemical Name>
CHEMBL272050

>  <PubChem CID>
947372

>  <Formula>
C20H25N3O2

>  <Molecular Weight>
339.439000

>  <IUPAC Name>
1-[(3-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CCCC2=CC=CC=C2)CC3=CC(=CC=C3)[N+](=O)[O-]

>  <Isomeric SMILES>
C1CN(CCN1CCCC2=CC=CC=C2)CC3=CC(=CC=C3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C20H25N3O2/c24-23(25)20-10-4-8-19(16-20)17-22-14-12-21(13-15-22)11-5-9-18-6-2-1-3-7-18/h1-4,6-8,10,16H,5,9,11-15,17H2

>  <InChI Key>
AQGMGOPOJDMNMC-UHFFFAOYSA-N

